Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7220. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\cis-butadieneDFTi)AM1.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.8649 2.39842 -0.72802 H -6.33174 1.47072 -0.72802 H -7.9349 2.39842 -0.72802 C -6.18962 3.5734 -0.72802 H -6.72279 4.50111 -0.72802 C -4.64962 3.5734 -0.72802 C -3.88227 2.2382 -0.72802 H -2.81227 2.2382 -0.72802 H -4.1756 4.38698 -0.72802 H -4.35145 1.42182 -0.72802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.54 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.54 calculate D2E/DX2 analytically ! ! R7 R(6,9) 0.9416 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,10) 0.9416 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.2269 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.8865 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.2269 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 119.8865 calculate D2E/DX2 analytically ! ! A8 A(4,6,9) 120.2269 calculate D2E/DX2 analytically ! ! A9 A(7,6,9) 119.8865 calculate D2E/DX2 analytically ! ! A10 A(6,7,8) 119.8865 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 120.2269 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 119.8865 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,9) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) 0.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,6,7,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.864899 2.398424 -0.728024 2 1 0 -6.331735 1.470719 -0.728024 3 1 0 -7.934899 2.398424 -0.728024 4 6 0 -6.189625 3.573401 -0.728024 5 1 0 -6.722788 4.501106 -0.728024 6 6 0 -4.649625 3.573401 -0.728024 7 6 0 -3.882267 2.238199 -0.728024 8 1 0 -2.812267 2.238199 -0.728024 9 1 0 -4.175598 4.386979 -0.728024 10 1 0 -4.351452 1.421819 -0.728024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 C 2.986932 2.566889 4.055798 2.665832 3.631708 8 H 4.055798 3.602177 5.125137 3.631708 4.518066 9 H 3.344651 3.626776 4.252845 2.172144 2.549745 10 H 2.696511 1.980887 3.714142 2.829874 3.886547 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 2.271265 1.070000 0.000000 9 H 0.941600 2.168709 2.544784 0.000000 10 H 2.172144 0.941600 1.742287 2.970370 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606275 -1.431376 0.000000 2 1 0 0.440163 -1.654686 0.000000 3 1 0 -1.321312 -2.227380 0.000000 4 6 0 -1.029118 -0.143831 0.000000 5 1 0 -2.075556 0.079479 0.000000 6 6 0 0.000000 1.001820 0.000000 7 6 0 1.506088 0.680420 0.000000 8 1 0 2.221125 1.476424 0.000000 9 1 0 -0.288473 1.898142 0.000000 10 1 0 1.799881 -0.214173 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7056027 5.8446604 4.3941435 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.5119061106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 4 Cut=1.00D-07 Err=1.97D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.137894873133 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0103 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871908. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=2.40D-02 Max=1.29D-01 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.88D-03 Max=2.31D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.17D-04 Max=4.04D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=7.69D-05 Max=3.91D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=9.54D-06 Max=5.43D-05 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.23D-06 Max=5.45D-06 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=1.30D-07 Max=6.01D-07 NDo= 33 LinEq1: Iter= 7 NonCon= 5 RMS=1.48D-08 Max=5.35D-08 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=5.86D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.28711 -1.09608 -0.90675 -0.73433 -0.61530 Alpha occ. eigenvalues -- -0.54210 -0.50908 -0.47258 -0.44819 -0.41515 Alpha occ. eigenvalues -- -0.32473 Alpha virt. eigenvalues -- 0.00103 0.06637 0.13732 0.15490 0.16867 Alpha virt. eigenvalues -- 0.17980 0.18763 0.19128 0.20546 0.20850 Alpha virt. eigenvalues -- 0.22381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211677 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.883848 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886995 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142952 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.870643 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133087 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.212602 0.000000 0.000000 0.000000 8 H 0.000000 0.886273 0.000000 0.000000 9 H 0.000000 0.000000 0.878446 0.000000 10 H 0.000000 0.000000 0.000000 0.893476 Mulliken charges: 1 1 C -0.211677 2 H 0.116152 3 H 0.113005 4 C -0.142952 5 H 0.129357 6 C -0.133087 7 C -0.212602 8 H 0.113727 9 H 0.121554 10 H 0.106524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017480 4 C -0.013595 6 C -0.011534 7 C 0.007649 APT charges: 1 1 C -0.211677 2 H 0.116152 3 H 0.113005 4 C -0.142952 5 H 0.129357 6 C -0.133087 7 C -0.212602 8 H 0.113727 9 H 0.121554 10 H 0.106524 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017480 4 C -0.013595 6 C -0.011534 7 C 0.007649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0225 Y= -0.0519 Z= 0.0000 Tot= 0.0565 N-N= 6.951190611057D+01 E-N=-1.106905330954D+02 KE=-1.335469014071D+01 Symmetry A' KE=-1.200037487707D+01 Symmetry A" KE=-1.354315263636D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.090 -1.184 31.906 0.000 0.000 5.272 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023388794 0.043493788 0.000000000 2 1 0.002623182 -0.019956906 0.000000000 3 1 -0.019369673 -0.004787290 0.000000000 4 6 0.067627570 -0.048036411 0.000000000 5 1 -0.001301764 0.019781812 0.000000000 6 6 -0.051296693 -0.261138052 0.000000000 7 6 -0.036679028 0.264675516 0.000000000 8 1 0.016075730 0.006848999 0.000000000 9 1 0.068856655 0.120551270 0.000000000 10 1 -0.069924773 -0.121432726 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.264675516 RMS 0.079990309 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.175240351 RMS 0.048435053 Search for a saddle point. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00312 0.01595 0.01882 0.02344 0.02826 Eigenvalues --- 0.04602 0.05499 0.08573 0.09554 0.09773 Eigenvalues --- 0.10801 0.11456 0.12906 0.15310 0.25013 Eigenvalues --- 0.25778 0.39789 0.40614 0.41140 0.41892 Eigenvalues --- 0.47371 0.67646 0.68173 0.77183 Eigenvectors required to have negative eigenvalues: D5 D7 D6 D8 D12 1 -0.54364 -0.49587 -0.49163 -0.44386 -0.08448 D1 D11 D3 D10 D2 1 -0.07054 -0.06109 -0.04853 -0.03265 -0.02260 RFO step: Lambda0=0.000000000D+00 Lambda=-1.48091997D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.05348374 RMS(Int)= 0.00750952 Iteration 2 RMS(Cart)= 0.00997527 RMS(Int)= 0.00001761 Iteration 3 RMS(Cart)= 0.00002560 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.37D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01861 0.00000 0.01837 0.01837 2.04038 R2 2.02201 0.01937 0.00000 0.01881 0.01881 2.04081 R3 2.56096 -0.01957 0.00000 -0.01386 -0.01386 2.54709 R4 2.02201 0.01780 0.00000 0.02179 0.02179 2.04379 R5 2.91018 -0.07297 0.00000 -0.07614 -0.07614 2.83404 R6 2.91018 -0.17524 0.00000 -0.24188 -0.24188 2.66829 R7 1.77937 0.13883 0.00000 0.09825 0.09825 1.87761 R8 2.02201 0.01608 0.00000 0.02049 0.02049 2.04249 R9 1.77937 0.14013 0.00000 0.09563 0.09563 1.87499 A1 2.09241 -0.00840 0.00000 -0.01971 -0.01971 2.07270 A2 2.09836 0.00711 0.00000 0.01472 0.01472 2.11307 A3 2.09241 0.00128 0.00000 0.00500 0.00500 2.09741 A4 2.09836 0.00088 0.00000 -0.00509 -0.00509 2.09327 A5 2.09241 0.01589 0.00000 0.03459 0.03459 2.12701 A6 2.09241 -0.01677 0.00000 -0.02950 -0.02950 2.06291 A7 2.09241 0.00262 0.00000 0.02418 0.02418 2.11659 A8 2.09836 -0.00237 0.00000 -0.02892 -0.02892 2.06944 A9 2.09241 -0.00025 0.00000 0.00474 0.00474 2.09716 A10 2.09241 -0.00916 0.00000 0.00106 0.00106 2.09348 A11 2.09836 0.00448 0.00000 0.02129 0.02129 2.11965 A12 2.09241 0.00469 0.00000 -0.02235 -0.02235 2.07006 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.175240 0.000450 NO RMS Force 0.048435 0.000300 NO Maximum Displacement 0.158218 0.001800 NO RMS Displacement 0.060210 0.001200 NO Predicted change in Energy=-6.417250D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.862620 2.387137 -0.728024 2 1 0 -6.378117 1.422226 -0.728024 3 1 0 -7.941850 2.426612 -0.728024 4 6 0 -6.143032 3.526844 -0.728024 5 1 0 -6.647395 4.483569 -0.728024 6 6 0 -4.643359 3.516399 -0.728024 7 6 0 -3.918813 2.304467 -0.728024 8 1 0 -2.838114 2.321925 -0.728024 9 1 0 -4.162127 4.385673 -0.728024 10 1 0 -4.379729 1.425818 -0.728024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079721 0.000000 3 H 1.079952 1.858508 0.000000 4 C 1.347864 2.117707 2.108615 0.000000 5 H 2.107451 3.073163 2.430367 1.081529 0.000000 6 C 2.490051 2.719365 3.473857 1.499709 2.225215 7 C 2.944967 2.612761 4.024890 2.537982 3.491940 8 H 4.025034 3.652544 5.104810 3.517714 4.379878 9 H 3.359585 3.700356 4.257256 2.159067 2.487196 10 H 2.662495 1.998390 3.700039 2.742908 3.806856 6 7 8 9 10 6 C 0.000000 7 C 1.412001 0.000000 8 H 2.164643 1.080840 0.000000 9 H 0.993590 2.095381 2.451952 0.000000 10 H 2.107138 0.992204 1.783139 2.967843 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547189 -1.456927 0.000000 2 1 0 0.504854 -1.699834 0.000000 3 1 0 -1.266424 -2.262531 0.000000 4 6 0 -0.965247 -0.175535 0.000000 5 1 0 -2.023664 0.046857 0.000000 6 6 0 0.000000 0.972257 0.000000 7 6 0 1.395414 0.756469 0.000000 8 1 0 2.071760 1.599542 0.000000 9 1 0 -0.362014 1.897550 0.000000 10 1 0 1.777613 -0.159169 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2084908 6.0296672 4.5891149 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0844921764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\cis-butadieneDFTi)AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 0.000000 0.000000 -0.021679 Ang= -2.48 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 3 Cut=1.00D-07 Err=5.33D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.761872585036E-01 A.U. after 11 cycles NFock= 10 Conv=0.19D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015395799 0.028007104 0.000000000 2 1 -0.000218844 -0.013144997 0.000000000 3 1 -0.012246441 -0.003585961 0.000000000 4 6 0.038029404 -0.028971455 0.000000000 5 1 -0.000564859 0.013236381 0.000000000 6 6 -0.036102028 -0.143767122 0.000000000 7 6 -0.017782846 0.147824652 0.000000000 8 1 0.011528273 0.001292715 0.000000000 9 1 0.039015958 0.077338557 0.000000000 10 1 -0.037054415 -0.078229874 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.147824652 RMS 0.045858447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086558948 RMS 0.027361111 Search for a saddle point. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00312 0.01595 0.01882 0.02344 0.02826 Eigenvalues --- 0.04602 0.05499 0.09137 0.09556 0.09757 Eigenvalues --- 0.10822 0.11528 0.12902 0.15328 0.24616 Eigenvalues --- 0.35532 0.39837 0.40759 0.41579 0.42123 Eigenvalues --- 0.50342 0.67199 0.67698 0.77275 Eigenvectors required to have negative eigenvalues: D5 D7 D6 D8 D12 1 -0.54323 -0.49578 -0.49171 -0.44426 -0.08473 D1 D11 D3 D10 D2 1 -0.07070 -0.06134 -0.04869 -0.03240 -0.02244 RFO step: Lambda0=0.000000000D+00 Lambda=-4.98469279D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.06347201 RMS(Int)= 0.00258120 Iteration 2 RMS(Cart)= 0.00269320 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.61D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04038 0.01165 0.00000 0.02556 0.02556 2.06594 R2 2.04081 0.01211 0.00000 0.02452 0.02452 2.06533 R3 2.54709 -0.01110 0.00000 -0.01797 -0.01797 2.52912 R4 2.04379 0.01197 0.00000 0.03155 0.03155 2.07534 R5 2.83404 -0.04043 0.00000 -0.09222 -0.09222 2.74182 R6 2.66829 -0.08307 0.00000 -0.18147 -0.18147 2.48683 R7 1.87761 0.08656 0.00000 0.12350 0.12350 2.00111 R8 2.04249 0.01155 0.00000 0.02801 0.02801 2.07050 R9 1.87499 0.08649 0.00000 0.11884 0.11884 1.99383 A1 2.07270 -0.00689 0.00000 -0.04012 -0.04012 2.03258 A2 2.11307 0.00555 0.00000 0.02186 0.02186 2.13494 A3 2.09741 0.00134 0.00000 0.01826 0.01826 2.11567 A4 2.09327 -0.00054 0.00000 -0.00217 -0.00217 2.09110 A5 2.12701 0.01268 0.00000 0.04758 0.04758 2.17459 A6 2.06291 -0.01214 0.00000 -0.04542 -0.04542 2.01750 A7 2.11659 0.00658 0.00000 0.04465 0.04465 2.16124 A8 2.06944 -0.00641 0.00000 -0.05391 -0.05391 2.01553 A9 2.09716 -0.00017 0.00000 0.00926 0.00926 2.10641 A10 2.09348 -0.00371 0.00000 0.01645 0.01645 2.10992 A11 2.11965 0.00516 0.00000 0.03472 0.03472 2.15437 A12 2.07006 -0.00145 0.00000 -0.05117 -0.05117 2.01889 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.086559 0.000450 NO RMS Force 0.027361 0.000300 NO Maximum Displacement 0.159714 0.001800 NO RMS Displacement 0.063800 0.001200 NO Predicted change in Energy=-2.678432D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.874804 2.386751 -0.728024 2 1 0 -6.458963 1.375679 -0.728024 3 1 0 -7.964930 2.464924 -0.728024 4 6 0 -6.101036 3.478758 -0.728024 5 1 0 -6.562878 4.475148 -0.728024 6 6 0 -4.650246 3.460385 -0.728024 7 6 0 -3.931503 2.358029 -0.728024 8 1 0 -2.836660 2.400374 -0.728024 9 1 0 -4.182605 4.410475 -0.728024 10 1 0 -4.351530 1.390148 -0.728024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093248 0.000000 3 H 1.092925 1.858599 0.000000 4 C 1.338355 2.133320 2.121782 0.000000 5 H 2.111563 3.101211 2.450868 1.098222 0.000000 6 C 2.470091 2.759975 3.460935 1.450907 2.165157 7 C 2.943441 2.711653 4.034842 2.441906 3.377326 8 H 4.038167 3.764450 5.128676 3.437886 4.264902 9 H 3.367996 3.793652 4.253369 2.132716 2.381152 10 H 2.712956 2.107482 3.769854 2.724530 3.795693 6 7 8 9 10 6 C 0.000000 7 C 1.315971 0.000000 8 H 2.100647 1.095662 0.000000 9 H 1.058942 2.067749 2.419106 0.000000 10 H 2.091678 1.055091 1.820821 3.025047 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334346 -0.821249 0.000000 2 1 0 1.845685 0.145045 0.000000 3 1 0 1.971414 -1.709296 0.000000 4 6 0 0.000000 -0.924769 0.000000 5 1 0 -0.470633 -1.917037 0.000000 6 6 0 -0.913696 0.202303 0.000000 7 6 0 -0.525895 1.459836 0.000000 8 1 0 -1.258631 2.274436 0.000000 9 1 0 -1.943164 -0.045798 0.000000 10 1 0 0.486800 1.755919 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7531130 6.0914122 4.7091824 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4343266527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\cis-butadieneDFTi)AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.768403 0.000000 0.000000 -0.639966 Ang= -79.58 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=6.77D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.525426760432E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003418791 0.007091409 0.000000000 2 1 -0.001251233 -0.003451468 0.000000000 3 1 -0.003198654 -0.001515141 0.000000000 4 6 -0.004456107 -0.005041438 0.000000000 5 1 -0.000810378 0.004076056 0.000000000 6 6 -0.030916984 -0.002426436 0.000000000 7 6 0.029980178 0.002131049 0.000000000 8 1 0.004191135 -0.001444440 0.000000000 9 1 0.013884844 0.031195198 0.000000000 10 1 -0.010841591 -0.030614789 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.031195198 RMS 0.011910796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037812058 RMS 0.010839963 Search for a saddle point. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00312 0.01595 0.01882 0.02343 0.02826 Eigenvalues --- 0.04602 0.05499 0.09147 0.09549 0.09678 Eigenvalues --- 0.10829 0.11593 0.12864 0.15328 0.23188 Eigenvalues --- 0.38135 0.39867 0.40899 0.41727 0.43556 Eigenvalues --- 0.57899 0.67648 0.73210 0.79845 Eigenvectors required to have negative eigenvalues: D5 D7 D6 D8 D12 1 -0.54254 -0.49561 -0.49188 -0.44495 -0.08516 D1 D11 D3 D10 D2 1 -0.07096 -0.06176 -0.04895 -0.03198 -0.02218 RFO step: Lambda0=0.000000000D+00 Lambda=-6.88889608D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04243484 RMS(Int)= 0.00055174 Iteration 2 RMS(Cart)= 0.00090037 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.24D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06594 0.00272 0.00000 0.01365 0.01365 2.07959 R2 2.06533 0.00308 0.00000 0.01157 0.01157 2.07690 R3 2.52912 -0.00114 0.00000 -0.00993 -0.00993 2.51920 R4 2.07534 0.00404 0.00000 0.01714 0.01714 2.09248 R5 2.74182 0.00631 0.00000 -0.02069 -0.02069 2.72113 R6 2.48683 0.03781 0.00000 0.05174 0.05174 2.53857 R7 2.00111 0.03412 0.00000 0.06221 0.06221 2.06332 R8 2.07050 0.00413 0.00000 0.00965 0.00965 2.08015 R9 1.99383 0.03240 0.00000 0.05881 0.05881 2.05264 A1 2.03258 -0.00290 0.00000 -0.04169 -0.04169 1.99089 A2 2.13494 0.00220 0.00000 0.01468 0.01468 2.14962 A3 2.11567 0.00069 0.00000 0.02701 0.02701 2.14268 A4 2.09110 -0.00157 0.00000 0.00914 0.00914 2.10024 A5 2.17459 0.00517 0.00000 0.01974 0.01974 2.19433 A6 2.01750 -0.00360 0.00000 -0.02887 -0.02887 1.98862 A7 2.16124 0.00694 0.00000 0.03040 0.03040 2.19164 A8 2.01553 -0.00479 0.00000 -0.02818 -0.02818 1.98734 A9 2.10641 -0.00215 0.00000 -0.00221 -0.00221 2.10420 A10 2.10992 0.00073 0.00000 0.02357 0.02357 2.13349 A11 2.15437 0.00187 0.00000 0.01094 0.01094 2.16531 A12 2.01889 -0.00260 0.00000 -0.03451 -0.03451 1.98439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.037812 0.000450 NO RMS Force 0.010840 0.000300 NO Maximum Displacement 0.119629 0.001800 NO RMS Displacement 0.042970 0.001200 NO Predicted change in Energy=-3.509268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.897273 2.400033 -0.728024 2 1 0 -6.513492 1.368651 -0.728024 3 1 0 -7.994079 2.470176 -0.728024 4 6 0 -6.105704 3.472683 -0.728024 5 1 0 -6.542616 4.490133 -0.728024 6 6 0 -4.665853 3.455089 -0.728024 7 6 0 -3.897805 2.352957 -0.728024 8 1 0 -2.798195 2.403499 -0.728024 9 1 0 -4.211913 4.448114 -0.728024 10 1 0 -4.288225 1.339335 -0.728024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100471 0.000000 3 H 1.099047 1.845398 0.000000 4 C 1.333101 2.143185 2.137985 0.000000 5 H 2.119976 3.121618 2.487363 1.107293 0.000000 6 C 2.468274 2.786933 3.470899 1.439958 2.143258 7 C 2.999838 2.794759 4.097951 2.475602 3.400375 8 H 4.099079 3.856727 5.196311 3.476027 4.286575 9 H 3.377246 3.844523 4.268140 2.130237 2.331081 10 H 2.816418 2.225460 3.874552 2.802571 3.874249 6 7 8 9 10 6 C 0.000000 7 C 1.343352 0.000000 8 H 2.143358 1.100770 0.000000 9 H 1.091861 2.118572 2.485769 0.000000 10 H 2.149190 1.086213 1.831020 3.109716 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544974 -1.485590 0.000000 2 1 0 0.503689 -1.819269 0.000000 3 1 0 -1.276385 -2.305921 0.000000 4 6 0 -0.901524 -0.201055 0.000000 5 1 0 -1.971974 0.082202 0.000000 6 6 0 0.000000 0.921769 0.000000 7 6 0 1.341271 0.847027 0.000000 8 1 0 1.979387 1.743968 0.000000 9 1 0 -0.502007 1.891382 0.000000 10 1 0 1.898654 -0.085272 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6928751 5.9263739 4.6069562 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0520374736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\cis-butadieneDFTi)AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.777952 0.000000 0.000000 0.628324 Ang= 77.85 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=2.53D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.493109288128E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003110675 -0.004801106 0.000000000 2 1 0.000143678 0.001623804 0.000000000 3 1 0.001087383 0.001320356 0.000000000 4 6 -0.007572444 0.002517009 0.000000000 5 1 -0.001142463 -0.001351395 0.000000000 6 6 0.010600234 -0.016761943 0.000000000 7 6 0.000548989 0.014504803 0.000000000 8 1 -0.001782077 0.001916237 0.000000000 9 1 0.005992200 0.007288319 0.000000000 10 1 -0.004764825 -0.006256083 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016761943 RMS 0.005375417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011768932 RMS 0.003649584 Search for a saddle point. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00312 0.01595 0.01882 0.02342 0.02825 Eigenvalues --- 0.04602 0.05499 0.08672 0.09554 0.09766 Eigenvalues --- 0.10818 0.11573 0.12898 0.15318 0.27765 Eigenvalues --- 0.35353 0.39826 0.40951 0.41633 0.44098 Eigenvalues --- 0.52244 0.67721 0.75197 0.80026 Eigenvectors required to have negative eigenvalues: D5 D7 D6 D8 D12 1 0.54216 0.49568 0.49181 0.44533 0.08531 D1 D11 D3 D10 D2 1 0.07118 0.06191 0.04917 0.03183 0.02196 RFO step: Lambda0=0.000000000D+00 Lambda=-1.18199223D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01255506 RMS(Int)= 0.00002619 Iteration 2 RMS(Cart)= 0.00004594 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.51D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07959 -0.00147 0.00000 -0.00101 -0.00101 2.07857 R2 2.07690 -0.00100 0.00000 0.00006 0.00006 2.07696 R3 2.51920 0.00261 0.00000 -0.00091 -0.00091 2.51828 R4 2.09248 -0.00079 0.00000 -0.00049 -0.00049 2.09199 R5 2.72113 0.01059 0.00000 0.03855 0.03855 2.75968 R6 2.53857 -0.01177 0.00000 -0.03061 -0.03061 2.50796 R7 2.06332 0.00912 0.00000 0.02675 0.02675 2.09007 R8 2.08015 -0.00169 0.00000 -0.00275 -0.00275 2.07740 R9 2.05264 0.00755 0.00000 0.02481 0.02481 2.07745 A1 1.99089 0.00145 0.00000 -0.00916 -0.00916 1.98172 A2 2.14962 -0.00001 0.00000 0.00620 0.00620 2.15581 A3 2.14268 -0.00143 0.00000 0.00296 0.00296 2.14565 A4 2.10024 -0.00192 0.00000 0.00242 0.00242 2.10265 A5 2.19433 0.00053 0.00000 -0.00189 -0.00189 2.19243 A6 1.98862 0.00139 0.00000 -0.00052 -0.00052 1.98810 A7 2.19164 -0.00040 0.00000 0.00875 0.00875 2.20039 A8 1.98734 0.00269 0.00000 -0.00243 -0.00243 1.98492 A9 2.10420 -0.00230 0.00000 -0.00632 -0.00632 2.09788 A10 2.13349 -0.00126 0.00000 0.00916 0.00916 2.14265 A11 2.16531 -0.00162 0.00000 -0.00791 -0.00791 2.15739 A12 1.98439 0.00289 0.00000 -0.00124 -0.00124 1.98314 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011769 0.000450 NO RMS Force 0.003650 0.000300 NO Maximum Displacement 0.035226 0.001800 NO RMS Displacement 0.012530 0.001200 NO Predicted change in Energy=-5.934638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.906636 2.398715 -0.728024 2 1 0 -6.530737 1.365006 -0.728024 3 1 0 -8.003592 2.466983 -0.728024 4 6 0 -6.114009 3.469983 -0.728024 5 1 0 -6.547082 4.488791 -0.728024 6 6 0 -4.653821 3.447545 -0.728024 7 6 0 -3.888943 2.362972 -0.728024 8 1 0 -2.790616 2.409548 -0.728024 9 1 0 -4.193273 4.453114 -0.728024 10 1 0 -4.286448 1.338013 -0.728024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099934 0.000000 3 H 1.099078 1.839472 0.000000 4 C 1.332618 2.145831 2.139283 0.000000 5 H 2.120777 3.123829 2.491812 1.107034 0.000000 6 C 2.484998 2.803530 3.490339 1.460360 2.160702 7 C 3.017905 2.824007 4.115964 2.485235 3.403647 8 H 4.116034 3.883243 5.213292 3.488476 4.293518 9 H 3.403365 3.873003 4.296888 2.157725 2.354080 10 H 2.826742 2.244451 3.884808 2.808073 3.877870 6 7 8 9 10 6 C 0.000000 7 C 1.327154 0.000000 8 H 2.132832 1.099314 0.000000 9 H 1.106018 2.112182 2.478630 0.000000 10 H 2.141282 1.099342 1.840028 3.116494 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529511 -1.501512 0.000000 2 1 0 0.520751 -1.828326 0.000000 3 1 0 -1.248095 -2.333143 0.000000 4 6 0 -0.902066 -0.222030 0.000000 5 1 0 -1.975090 0.050260 0.000000 6 6 0 0.000000 0.926416 0.000000 7 6 0 1.326283 0.878357 0.000000 8 1 0 1.954304 1.780622 0.000000 9 1 0 -0.521360 1.901843 0.000000 10 1 0 1.901250 -0.058641 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8807998 5.8446398 4.5664639 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9412479874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\cis-butadieneDFTi)AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000000 0.000000 -0.007339 Ang= -0.84 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=6.05D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.490708048198E-01 A.U. after 9 cycles NFock= 8 Conv=0.68D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001768443 -0.004081594 0.000000000 2 1 0.001083693 0.001511092 0.000000000 3 1 0.000974917 0.001965395 0.000000000 4 6 0.008803290 0.001826312 0.000000000 5 1 -0.000087914 -0.001778287 0.000000000 6 6 -0.013306311 0.008763944 0.000000000 7 6 0.005788094 -0.010174977 0.000000000 8 1 -0.000755767 0.001560289 0.000000000 9 1 0.000290593 -0.000496558 0.000000000 10 1 -0.001022152 0.000904385 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013306311 RMS 0.004115651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009013040 RMS 0.002364513 Search for a saddle point. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00312 0.01595 0.01882 0.02343 0.02824 Eigenvalues --- 0.04602 0.05499 0.09431 0.09671 0.10687 Eigenvalues --- 0.11034 0.12775 0.14643 0.15915 0.26280 Eigenvalues --- 0.39815 0.40880 0.41454 0.42439 0.46002 Eigenvalues --- 0.52475 0.67737 0.77939 0.80500 Eigenvectors required to have negative eigenvalues: D5 D7 D6 D8 D12 1 0.54218 0.49574 0.49175 0.44531 0.08527 D1 D11 D3 D10 D2 1 0.07120 0.06188 0.04919 0.03186 0.02194 RFO step: Lambda0=0.000000000D+00 Lambda=-4.41827866D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00703076 RMS(Int)= 0.00003290 Iteration 2 RMS(Cart)= 0.00003435 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07857 -0.00105 0.00000 -0.00248 -0.00248 2.07609 R2 2.07696 -0.00085 0.00000 -0.00134 -0.00134 2.07562 R3 2.51828 0.00031 0.00000 0.00334 0.00334 2.52163 R4 2.09199 -0.00160 0.00000 -0.00153 -0.00153 2.09046 R5 2.75968 -0.00901 0.00000 -0.02132 -0.02132 2.73836 R6 2.50796 0.00861 0.00000 0.01307 0.01307 2.52103 R7 2.09007 -0.00033 0.00000 -0.00328 -0.00328 2.08679 R8 2.07740 -0.00069 0.00000 -0.00204 -0.00204 2.07536 R9 2.07745 -0.00047 0.00000 -0.00398 -0.00398 2.07347 A1 1.98172 0.00246 0.00000 0.01325 0.01325 1.99497 A2 2.15581 -0.00073 0.00000 -0.00254 -0.00254 2.15327 A3 2.14565 -0.00174 0.00000 -0.01070 -0.01070 2.13494 A4 2.10265 -0.00038 0.00000 -0.00907 -0.00907 2.09358 A5 2.19243 -0.00086 0.00000 0.00254 0.00254 2.19497 A6 1.98810 0.00124 0.00000 0.00653 0.00653 1.99463 A7 2.20039 -0.00185 0.00000 -0.00345 -0.00345 2.19694 A8 1.98492 0.00142 0.00000 0.01060 0.01060 1.99551 A9 2.09788 0.00043 0.00000 -0.00715 -0.00715 2.09073 A10 2.14265 -0.00132 0.00000 -0.00890 -0.00890 2.13374 A11 2.15739 -0.00067 0.00000 -0.00576 -0.00576 2.15164 A12 1.98314 0.00199 0.00000 0.01466 0.01466 1.99781 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009013 0.000450 NO RMS Force 0.002365 0.000300 NO Maximum Displacement 0.016420 0.001800 NO RMS Displacement 0.007038 0.001200 NO Predicted change in Energy=-2.212698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.902073 2.395828 -0.728024 2 1 0 -6.523893 1.364348 -0.728024 3 1 0 -7.997538 2.475672 -0.728024 4 6 0 -6.108500 3.468598 -0.728024 5 1 0 -6.550576 4.482649 -0.728024 6 6 0 -4.659539 3.450156 -0.728024 7 6 0 -3.891558 2.359308 -0.728024 8 1 0 -2.794723 2.414715 -0.728024 9 1 0 -4.191740 4.450454 -0.728024 10 1 0 -4.295014 1.338942 -0.728024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098622 0.000000 3 H 1.098372 1.845717 0.000000 4 C 1.334388 2.144858 2.134096 0.000000 5 H 2.116216 3.118415 2.474198 1.106224 0.000000 6 C 2.478016 2.797572 3.477335 1.449078 2.154544 7 C 3.010736 2.814095 4.107629 2.478983 3.402786 8 H 4.107393 3.874272 5.203173 3.477325 4.287514 9 H 3.401087 3.868202 4.287641 2.153605 2.359055 10 H 2.813141 2.229024 3.873092 2.797171 3.869167 6 7 8 9 10 6 C 0.000000 7 C 1.334071 0.000000 8 H 2.132997 1.098234 0.000000 9 H 1.104280 2.112582 2.468986 0.000000 10 H 2.142453 1.097234 1.846121 3.113226 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535742 -1.495634 0.000000 2 1 0 0.511850 -1.826573 0.000000 3 1 0 -1.268344 -2.313995 0.000000 4 6 0 -0.900005 -0.211926 0.000000 5 1 0 -1.972845 0.057784 0.000000 6 6 0 0.000000 0.923776 0.000000 7 6 0 1.332781 0.865119 0.000000 8 1 0 1.959156 1.767211 0.000000 9 1 0 -0.505963 1.905323 0.000000 10 1 0 1.893947 -0.077757 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8322496 5.8808340 4.5861797 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9953184485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\cis-butadieneDFTi)AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003381 Ang= 0.39 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=2.67D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488208254085E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000899760 -0.001758216 0.000000000 2 1 0.000559569 0.000724697 0.000000000 3 1 0.000459299 0.000857000 0.000000000 4 6 -0.000381900 0.000722671 0.000000000 5 1 -0.000146922 -0.000659854 0.000000000 6 6 -0.000104760 0.000467409 0.000000000 7 6 0.000983494 -0.001520424 0.000000000 8 1 -0.000322589 0.000703780 0.000000000 9 1 0.000505623 0.000711203 0.000000000 10 1 -0.000652055 -0.000248264 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001758216 RMS 0.000636808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001150677 RMS 0.000481580 Search for a saddle point. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00312 0.01595 0.01882 0.02343 0.02825 Eigenvalues --- 0.04602 0.05499 0.09045 0.09540 0.10675 Eigenvalues --- 0.11079 0.11857 0.12921 0.15352 0.28105 Eigenvalues --- 0.39612 0.39926 0.41090 0.41874 0.44056 Eigenvalues --- 0.53007 0.67712 0.77889 0.79747 Eigenvectors required to have negative eigenvalues: D5 D7 D6 D8 D12 1 -0.54239 -0.49576 -0.49174 -0.44510 -0.08516 D1 D11 D3 D10 D2 1 -0.07110 -0.06177 -0.04910 -0.03198 -0.02204 RFO step: Lambda0=0.000000000D+00 Lambda=-4.75360252D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00428074 RMS(Int)= 0.00001181 Iteration 2 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.19D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07609 -0.00049 0.00000 -0.00199 -0.00199 2.07411 R2 2.07562 -0.00040 0.00000 -0.00111 -0.00111 2.07451 R3 2.52163 0.00007 0.00000 0.00116 0.00116 2.52278 R4 2.09046 -0.00055 0.00000 -0.00165 -0.00165 2.08881 R5 2.73836 0.00041 0.00000 0.00123 0.00123 2.73959 R6 2.52103 0.00088 0.00000 0.00212 0.00212 2.52315 R7 2.08679 0.00086 0.00000 0.00125 0.00125 2.08804 R8 2.07536 -0.00029 0.00000 -0.00107 -0.00107 2.07429 R9 2.07347 0.00047 0.00000 0.00031 0.00031 2.07378 A1 1.99497 0.00115 0.00000 0.01197 0.01197 2.00694 A2 2.15327 -0.00046 0.00000 -0.00366 -0.00366 2.14961 A3 2.13494 -0.00069 0.00000 -0.00831 -0.00831 2.12664 A4 2.09358 -0.00019 0.00000 -0.00294 -0.00294 2.09064 A5 2.19497 -0.00046 0.00000 -0.00081 -0.00081 2.19416 A6 1.99463 0.00065 0.00000 0.00375 0.00375 1.99838 A7 2.19694 -0.00084 0.00000 -0.00311 -0.00311 2.19384 A8 1.99551 0.00059 0.00000 0.00229 0.00229 1.99780 A9 2.09073 0.00026 0.00000 0.00082 0.00082 2.09155 A10 2.13374 -0.00064 0.00000 -0.00681 -0.00681 2.12693 A11 2.15164 -0.00021 0.00000 -0.00222 -0.00222 2.14941 A12 1.99781 0.00085 0.00000 0.00903 0.00903 2.00684 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.011981 0.001800 NO RMS Displacement 0.004282 0.001200 NO Predicted change in Energy=-2.377789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.900735 2.393522 -0.728024 2 1 0 -6.517553 1.365013 -0.728024 3 1 0 -7.995051 2.480721 -0.728024 4 6 0 -6.108460 3.468010 -0.728024 5 1 0 -6.554728 4.479268 -0.728024 6 6 0 -4.658837 3.450628 -0.728024 7 6 0 -3.892802 2.357042 -0.728024 8 1 0 -2.796788 2.417284 -0.728024 9 1 0 -4.189200 4.450795 -0.728024 10 1 0 -4.301001 1.338386 -0.728024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097570 0.000000 3 H 1.097785 1.851433 0.000000 4 C 1.335000 2.142418 2.129311 0.000000 5 H 2.114251 3.114477 2.463478 1.105349 0.000000 6 C 2.478624 2.793674 3.474340 1.449727 2.156966 7 C 3.008154 2.805965 4.104113 2.478587 3.404364 8 H 4.104016 3.866700 5.198650 3.474363 4.286478 9 H 3.403644 3.865654 4.285521 2.156253 2.365699 10 H 2.805695 2.216712 3.866643 2.793243 3.865802 6 7 8 9 10 6 C 0.000000 7 C 1.335193 0.000000 8 H 2.129560 1.097668 0.000000 9 H 1.104941 2.114629 2.464545 0.000000 10 H 2.142338 1.097399 1.851129 3.114416 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333533 -0.862267 0.000000 2 1 0 1.890225 0.083647 0.000000 3 1 0 1.955845 -1.766622 0.000000 4 6 0 0.000000 -0.924819 0.000000 5 1 0 -0.503525 -1.908821 0.000000 6 6 0 -0.900531 0.211294 0.000000 7 6 0 -0.534727 1.495400 0.000000 8 1 0 -1.272549 2.308108 0.000000 9 1 0 -1.972948 -0.054818 0.000000 10 1 0 0.513302 1.820855 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7988188 5.8888789 4.5894451 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0020261525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\cis-butadieneDFTi)AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.783926 0.000000 0.000000 -0.620854 Ang= -76.76 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.89D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487978765313E-01 A.U. after 9 cycles NFock= 8 Conv=0.17D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011217 0.000013907 0.000000000 2 1 0.000006501 -0.000014355 0.000000000 3 1 0.000011511 -0.000092445 0.000000000 4 6 0.000251546 0.000072725 0.000000000 5 1 0.000042780 -0.000013831 0.000000000 6 6 -0.000291518 -0.000298704 0.000000000 7 6 -0.000174990 0.000334679 0.000000000 8 1 0.000052339 -0.000053086 0.000000000 9 1 0.000148498 0.000172922 0.000000000 10 1 -0.000057885 -0.000121812 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334679 RMS 0.000125482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323939 RMS 0.000115364 Search for a saddle point. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00312 0.01595 0.01882 0.02343 0.02825 Eigenvalues --- 0.04602 0.05499 0.09536 0.09804 0.10589 Eigenvalues --- 0.11236 0.11568 0.12997 0.15384 0.28032 Eigenvalues --- 0.39305 0.39881 0.41013 0.41824 0.43726 Eigenvalues --- 0.52775 0.67713 0.77898 0.79795 Eigenvectors required to have negative eigenvalues: D5 D7 D6 D8 D12 1 0.54244 0.49572 0.49177 0.44505 0.08515 D1 D11 D3 D10 D2 1 0.07106 0.06176 0.04906 0.03198 0.02208 RFO step: Lambda0=0.000000000D+00 Lambda=-1.06259344D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097869 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.13D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07411 0.00002 0.00000 0.00002 0.00002 2.07413 R2 2.07451 -0.00002 0.00000 -0.00008 -0.00008 2.07443 R3 2.52278 0.00006 0.00000 0.00016 0.00016 2.52294 R4 2.08881 -0.00003 0.00000 -0.00010 -0.00010 2.08871 R5 2.73959 -0.00032 0.00000 -0.00062 -0.00062 2.73896 R6 2.52315 -0.00023 0.00000 -0.00027 -0.00027 2.52288 R7 2.08804 0.00022 0.00000 0.00053 0.00053 2.08856 R8 2.07429 0.00005 0.00000 0.00008 0.00008 2.07438 R9 2.07378 0.00013 0.00000 0.00038 0.00038 2.07416 A1 2.00694 -0.00006 0.00000 -0.00062 -0.00062 2.00632 A2 2.14961 -0.00006 0.00000 -0.00008 -0.00008 2.14953 A3 2.12664 0.00013 0.00000 0.00069 0.00069 2.12733 A4 2.09064 0.00015 0.00000 0.00026 0.00026 2.09090 A5 2.19416 -0.00024 0.00000 -0.00050 -0.00050 2.19366 A6 1.99838 0.00008 0.00000 0.00024 0.00024 1.99862 A7 2.19384 -0.00023 0.00000 -0.00038 -0.00038 2.19345 A8 1.99780 0.00018 0.00000 0.00097 0.00097 1.99878 A9 2.09155 0.00005 0.00000 -0.00059 -0.00059 2.09096 A10 2.12693 0.00008 0.00000 0.00060 0.00060 2.12754 A11 2.14941 -0.00005 0.00000 -0.00018 -0.00018 2.14923 A12 2.00684 -0.00003 0.00000 -0.00042 -0.00042 2.00642 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.002670 0.001800 NO RMS Displacement 0.000979 0.001200 YES Predicted change in Energy=-5.312967D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.900167 2.393509 -0.728024 2 1 0 -6.516398 1.365208 -0.728024 3 1 0 -7.994541 2.479407 -0.728024 4 6 0 -6.108372 3.468456 -0.728024 5 1 0 -6.554850 4.479562 -0.728024 6 6 0 -4.659079 3.451066 -0.728024 7 6 0 -3.893553 2.357296 -0.728024 8 1 0 -2.797435 2.416451 -0.728024 9 1 0 -4.188344 4.451025 -0.728024 10 1 0 -4.302414 1.338690 -0.728024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097580 0.000000 3 H 1.097740 1.851039 0.000000 4 C 1.335085 2.142461 2.129754 0.000000 5 H 2.114441 3.114591 2.464412 1.105295 0.000000 6 C 2.478084 2.792925 3.474108 1.449397 2.156792 7 C 3.006832 2.804203 4.102805 2.477922 3.403897 8 H 4.102796 3.864686 5.197487 3.474049 4.286560 9 H 3.404020 3.865501 4.286538 2.156837 2.366678 10 H 2.803741 2.214143 3.864329 2.792381 3.865042 6 7 8 9 10 6 C 0.000000 7 C 1.335051 0.000000 8 H 2.129823 1.097713 0.000000 9 H 1.105219 2.114379 2.464573 0.000000 10 H 2.142275 1.097601 1.851089 3.114425 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333567 -0.861236 0.000000 2 1 0 1.889428 0.085179 0.000000 3 1 0 1.957210 -1.764619 0.000000 4 6 0 0.000000 -0.924870 0.000000 5 1 0 -0.502963 -1.909098 0.000000 6 6 0 -0.900675 0.210708 0.000000 7 6 0 -0.534813 1.494650 0.000000 8 1 0 -1.272112 2.307892 0.000000 9 1 0 -1.973538 -0.054759 0.000000 10 1 0 0.513493 1.819892 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7894688 5.8932021 4.5916146 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0062677926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\cis-butadieneDFTi)AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000171 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.01D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487972706388E-01 A.U. after 8 cycles NFock= 7 Conv=0.25D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026004 0.000041179 0.000000000 2 1 0.000026731 -0.000016184 0.000000000 3 1 -0.000001817 -0.000021128 0.000000000 4 6 -0.000082816 0.000013359 0.000000000 5 1 0.000013482 0.000003648 0.000000000 6 6 0.000037798 -0.000010724 0.000000000 7 6 -0.000021289 -0.000022834 0.000000000 8 1 0.000010916 -0.000015845 0.000000000 9 1 -0.000003601 0.000048964 0.000000000 10 1 -0.000005409 -0.000020435 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082816 RMS 0.000023647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111615 RMS 0.000035003 Search for a saddle point. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00312 0.01595 0.01882 0.02343 0.02825 Eigenvalues --- 0.04602 0.05499 0.09375 0.09601 0.10688 Eigenvalues --- 0.11048 0.12648 0.13475 0.15418 0.27043 Eigenvalues --- 0.38032 0.39840 0.40883 0.41598 0.42526 Eigenvalues --- 0.50778 0.67719 0.77881 0.80151 Eigenvectors required to have negative eigenvalues: D5 D7 D6 D8 D12 1 -0.54245 -0.49573 -0.49176 -0.44504 -0.08514 D1 D11 D3 D10 D2 1 -0.07106 -0.06175 -0.04906 -0.03199 -0.02208 RFO step: Lambda0=0.000000000D+00 Lambda=-1.49361364D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055700 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.43D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07413 0.00002 0.00000 0.00007 0.00007 2.07420 R2 2.07443 0.00000 0.00000 -0.00003 -0.00003 2.07440 R3 2.52294 -0.00003 0.00000 -0.00003 -0.00003 2.52292 R4 2.08871 0.00000 0.00000 -0.00006 -0.00006 2.08864 R5 2.73896 0.00002 0.00000 0.00016 0.00016 2.73912 R6 2.52288 0.00004 0.00000 0.00006 0.00006 2.52294 R7 2.08856 0.00004 0.00000 0.00008 0.00008 2.08864 R8 2.07438 0.00001 0.00000 0.00002 0.00002 2.07440 R9 2.07416 0.00002 0.00000 0.00004 0.00004 2.07421 A1 2.00632 0.00000 0.00000 -0.00021 -0.00021 2.00611 A2 2.14953 -0.00004 0.00000 -0.00018 -0.00018 2.14935 A3 2.12733 0.00004 0.00000 0.00039 0.00039 2.12772 A4 2.09090 0.00007 0.00000 0.00033 0.00033 2.09123 A5 2.19366 -0.00011 0.00000 -0.00043 -0.00043 2.19323 A6 1.99862 0.00004 0.00000 0.00010 0.00010 1.99872 A7 2.19345 -0.00008 0.00000 -0.00023 -0.00023 2.19322 A8 1.99878 0.00002 0.00000 0.00010 0.00010 1.99887 A9 2.09096 0.00007 0.00000 0.00014 0.00014 2.09110 A10 2.12754 0.00002 0.00000 0.00022 0.00022 2.12776 A11 2.14923 -0.00001 0.00000 0.00000 0.00000 2.14923 A12 2.00642 -0.00001 0.00000 -0.00022 -0.00022 2.00620 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001615 0.001800 YES RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-7.468068D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1053 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4494 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3351 -DE/DX = 0.0 ! ! R7 R(6,9) 1.1052 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9539 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1591 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.887 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 125.6875 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 114.5125 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.6756 -DE/DX = -0.0001 ! ! A8 A(4,6,9) 114.5214 -DE/DX = 0.0 ! ! A9 A(7,6,9) 119.803 -DE/DX = 0.0001 ! ! A10 A(6,7,8) 121.899 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.1418 -DE/DX = 0.0 ! ! A12 A(8,7,10) 114.9592 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.900167 2.393509 -0.728024 2 1 0 -6.516398 1.365208 -0.728024 3 1 0 -7.994541 2.479407 -0.728024 4 6 0 -6.108372 3.468456 -0.728024 5 1 0 -6.554850 4.479562 -0.728024 6 6 0 -4.659079 3.451066 -0.728024 7 6 0 -3.893553 2.357296 -0.728024 8 1 0 -2.797435 2.416451 -0.728024 9 1 0 -4.188344 4.451025 -0.728024 10 1 0 -4.302414 1.338690 -0.728024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097580 0.000000 3 H 1.097740 1.851039 0.000000 4 C 1.335085 2.142461 2.129754 0.000000 5 H 2.114441 3.114591 2.464412 1.105295 0.000000 6 C 2.478084 2.792925 3.474108 1.449397 2.156792 7 C 3.006832 2.804203 4.102805 2.477922 3.403897 8 H 4.102796 3.864686 5.197487 3.474049 4.286560 9 H 3.404020 3.865501 4.286538 2.156837 2.366678 10 H 2.803741 2.214143 3.864329 2.792381 3.865042 6 7 8 9 10 6 C 0.000000 7 C 1.335051 0.000000 8 H 2.129823 1.097713 0.000000 9 H 1.105219 2.114379 2.464573 0.000000 10 H 2.142275 1.097601 1.851089 3.114425 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333567 -0.861236 0.000000 2 1 0 1.889428 0.085179 0.000000 3 1 0 1.957210 -1.764619 0.000000 4 6 0 0.000000 -0.924870 0.000000 5 1 0 -0.502963 -1.909098 0.000000 6 6 0 -0.900675 0.210708 0.000000 7 6 0 -0.534813 1.494650 0.000000 8 1 0 -1.272112 2.307892 0.000000 9 1 0 -1.973538 -0.054759 0.000000 10 1 0 0.513493 1.819892 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7894688 5.8932021 4.5916146 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.32732 -1.12537 -0.88834 -0.70105 -0.61967 Alpha occ. eigenvalues -- -0.55137 -0.51395 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08502 0.14490 0.14521 0.15734 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18931 0.20813 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207963 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887353 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136313 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880381 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136309 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.207960 0.000000 0.000000 0.000000 8 H 0.000000 0.887332 0.000000 0.000000 9 H 0.000000 0.000000 0.880370 0.000000 10 H 0.000000 0.000000 0.000000 0.888019 Mulliken charges: 1 1 C -0.207963 2 H 0.112000 3 H 0.112647 4 C -0.136313 5 H 0.119619 6 C -0.136309 7 C -0.207960 8 H 0.112668 9 H 0.119630 10 H 0.111981 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016685 4 C -0.016695 6 C -0.016678 7 C 0.016689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0324 Y= 0.0257 Z= 0.0000 Tot= 0.0414 N-N= 7.000626779258D+01 E-N=-1.117189183387D+02 KE=-1.339908681010D+01 Symmetry A' KE=-1.198989138315D+01 Symmetry A" KE=-1.409195426950D+00 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RAM1|ZDO|C4H6|JS4913|08-Feb-2016|0| |# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Requ ired||0,1|C,-6.900167395,2.3935091784,-0.7280242|H,-6.5163980986,1.365 2084287,-0.7280242|H,-7.994541131,2.479407424,-0.7280242|C,-6.10837183 47,3.4684562956,-0.7280242|H,-6.5548503909,4.4795617085,-0.7280242|C,- 4.6590794337,3.4510655242,-0.7280242|C,-3.8935532343,2.3572964307,-0.7 280242|H,-2.797435345,2.4164507597,-0.7280242|H,-4.1883443876,4.451024 6713,-0.7280242|H,-4.3024142091,1.338689519,-0.7280242||Version=EM64W- G09RevD.01|State=1-A'|HF=0.0487973|RMSD=2.475e-009|RMSF=2.365e-005|Dip ole=-0.000195,-0.0162873,0.|PG=CS [SG(C4H6)]||@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 18:04:05 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\cis-butadieneDFTi)AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.900167395,2.3935091784,-0.7280242 H,0,-6.5163980986,1.3652084287,-0.7280242 H,0,-7.994541131,2.479407424,-0.7280242 C,0,-6.1083718347,3.4684562956,-0.7280242 H,0,-6.5548503909,4.4795617085,-0.7280242 C,0,-4.6590794337,3.4510655242,-0.7280242 C,0,-3.8935532343,2.3572964307,-0.7280242 H,0,-2.797435345,2.4164507597,-0.7280242 H,0,-4.1883443876,4.4510246713,-0.7280242 H,0,-4.3024142091,1.338689519,-0.7280242 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0977 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3351 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.1053 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4494 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3351 calculate D2E/DX2 analytically ! ! R7 R(6,9) 1.1052 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9539 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.1591 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.887 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.8 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.6875 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.5125 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 125.6756 calculate D2E/DX2 analytically ! ! A8 A(4,6,9) 114.5214 calculate D2E/DX2 analytically ! ! A9 A(7,6,9) 119.803 calculate D2E/DX2 analytically ! ! A10 A(6,7,8) 121.899 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.1418 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 114.9592 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,9) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) 0.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,6,7,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.900167 2.393509 -0.728024 2 1 0 -6.516398 1.365208 -0.728024 3 1 0 -7.994541 2.479407 -0.728024 4 6 0 -6.108372 3.468456 -0.728024 5 1 0 -6.554850 4.479562 -0.728024 6 6 0 -4.659079 3.451066 -0.728024 7 6 0 -3.893553 2.357296 -0.728024 8 1 0 -2.797435 2.416451 -0.728024 9 1 0 -4.188344 4.451025 -0.728024 10 1 0 -4.302414 1.338690 -0.728024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097580 0.000000 3 H 1.097740 1.851039 0.000000 4 C 1.335085 2.142461 2.129754 0.000000 5 H 2.114441 3.114591 2.464412 1.105295 0.000000 6 C 2.478084 2.792925 3.474108 1.449397 2.156792 7 C 3.006832 2.804203 4.102805 2.477922 3.403897 8 H 4.102796 3.864686 5.197487 3.474049 4.286560 9 H 3.404020 3.865501 4.286538 2.156837 2.366678 10 H 2.803741 2.214143 3.864329 2.792381 3.865042 6 7 8 9 10 6 C 0.000000 7 C 1.335051 0.000000 8 H 2.129823 1.097713 0.000000 9 H 1.105219 2.114379 2.464573 0.000000 10 H 2.142275 1.097601 1.851089 3.114425 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333567 -0.861236 0.000000 2 1 0 1.889428 0.085179 0.000000 3 1 0 1.957210 -1.764619 0.000000 4 6 0 0.000000 -0.924870 0.000000 5 1 0 -0.502963 -1.909098 0.000000 6 6 0 -0.900675 0.210708 0.000000 7 6 0 -0.534813 1.494650 0.000000 8 1 0 -1.272112 2.307892 0.000000 9 1 0 -1.973538 -0.054759 0.000000 10 1 0 0.513493 1.819892 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7894688 5.8932021 4.5916146 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0062677926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\cis-butadieneDFTi)AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487972706390E-01 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871930. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.88D-01 Max=2.86D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.89D-02 Max=2.58D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.00D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=7.40D-04 Max=2.71D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.93D-05 Max=3.62D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=6.95D-06 Max=3.63D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=8.31D-07 Max=3.06D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 2 RMS=8.63D-08 Max=2.81D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=9.33D-09 Max=3.22D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.32732 -1.12537 -0.88834 -0.70105 -0.61967 Alpha occ. eigenvalues -- -0.55137 -0.51395 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08502 0.14490 0.14521 0.15734 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18931 0.20813 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207963 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887353 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136313 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880381 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136309 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.207960 0.000000 0.000000 0.000000 8 H 0.000000 0.887332 0.000000 0.000000 9 H 0.000000 0.000000 0.880370 0.000000 10 H 0.000000 0.000000 0.000000 0.888019 Mulliken charges: 1 1 C -0.207963 2 H 0.112000 3 H 0.112647 4 C -0.136313 5 H 0.119619 6 C -0.136309 7 C -0.207960 8 H 0.112668 9 H 0.119630 10 H 0.111981 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016685 4 C -0.016695 6 C -0.016678 7 C 0.016689 APT charges: 1 1 C -0.194257 2 H 0.082161 3 H 0.104401 4 C -0.085575 5 H 0.093270 6 C -0.085622 7 C -0.194243 8 H 0.104438 9 H 0.093298 10 H 0.082128 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007694 4 C 0.007695 6 C 0.007676 7 C -0.007677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0324 Y= 0.0257 Z= 0.0000 Tot= 0.0414 N-N= 7.000626779258D+01 E-N=-1.117189183404D+02 KE=-1.339908680944D+01 Symmetry A' KE=-1.198989138249D+01 Symmetry A" KE=-1.409195426947D+00 Exact polarizability: 48.195 -5.724 50.871 0.000 0.000 6.766 Approx polarizability: 34.164 -0.597 34.439 0.000 0.000 4.951 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -41.0640 -9.0056 -4.1999 -0.0003 0.0123 0.0174 Low frequencies --- 2.3174 312.0168 485.1423 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.2216814 0.2294248 4.3411950 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- -41.0252 312.0168 485.1423 Red. masses -- 1.4867 2.6004 1.1396 Frc consts -- 0.0015 0.1492 0.1580 IR Inten -- 0.0000 0.0340 7.9300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.09 0.23 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.47 -0.31 0.37 0.00 0.00 0.00 -0.38 3 1 0.00 0.00 -0.12 0.15 0.40 0.00 0.00 0.00 0.55 4 6 0.00 0.00 -0.12 -0.08 -0.06 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.49 0.05 -0.11 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.12 -0.08 -0.06 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 -0.08 0.21 -0.14 0.00 0.00 0.00 0.04 8 1 0.00 0.00 0.12 0.42 0.05 0.00 0.00 0.00 0.55 9 1 0.00 0.00 0.49 -0.10 0.07 0.00 0.00 0.00 0.22 10 1 0.00 0.00 -0.47 0.29 -0.39 0.00 0.00 0.00 -0.38 4 5 6 A' A" A" Frequencies -- 587.6628 695.4005 942.4772 Red. masses -- 2.1426 1.3096 1.1494 Frc consts -- 0.4360 0.3731 0.6016 IR Inten -- 0.2949 0.0000 40.0066 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 2 1 0.46 -0.25 0.00 0.00 0.00 0.39 0.00 0.00 -0.27 3 1 -0.25 -0.27 0.00 0.00 0.00 -0.56 0.00 0.00 0.19 4 6 0.07 0.20 0.00 0.00 0.00 0.12 0.00 0.00 0.08 5 1 0.14 0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.62 6 6 -0.21 -0.02 0.00 0.00 0.00 -0.12 0.00 0.00 0.08 7 6 0.00 -0.09 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 8 1 0.32 0.18 0.00 0.00 0.00 0.56 0.00 0.00 0.19 9 1 -0.17 -0.11 0.00 0.00 0.00 -0.14 0.00 0.00 -0.62 10 1 0.14 -0.50 0.00 0.00 0.00 -0.39 0.00 0.00 -0.27 7 8 9 A' A" A" Frequencies -- 958.7675 997.3981 1051.0527 Red. masses -- 1.3906 1.4271 1.3837 Frc consts -- 0.7531 0.8364 0.9006 IR Inten -- 0.0225 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.00 0.00 0.00 -0.01 0.00 0.00 0.12 2 1 -0.36 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.50 3 1 0.51 0.24 0.00 0.00 0.00 0.02 0.00 0.00 -0.48 4 6 0.03 -0.05 0.00 0.00 0.00 0.14 0.00 0.00 -0.05 5 1 -0.09 0.02 0.00 0.00 0.00 -0.66 0.00 0.00 0.02 6 6 -0.04 0.04 0.00 0.00 0.00 -0.14 0.00 0.00 0.05 7 6 -0.09 0.08 0.00 0.00 0.00 0.01 0.00 0.00 -0.12 8 1 0.34 0.44 0.00 0.00 0.00 -0.02 0.00 0.00 0.48 9 1 0.00 -0.09 0.00 0.00 0.00 0.65 0.00 0.00 -0.02 10 1 0.08 -0.39 0.00 0.00 0.00 0.23 0.00 0.00 0.50 10 11 12 A" A' A' Frequencies -- 1054.8944 1085.6107 1187.8131 Red. masses -- 1.3389 1.6559 1.4586 Frc consts -- 0.8779 1.1499 1.2125 IR Inten -- 91.8981 2.8767 0.0544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 -0.05 0.12 0.00 0.06 0.00 0.00 2 1 0.00 0.00 -0.50 0.36 -0.16 0.00 0.22 -0.10 0.00 3 1 0.00 0.00 -0.48 -0.46 -0.20 0.00 0.07 -0.01 0.00 4 6 0.00 0.00 -0.03 -0.02 -0.12 0.00 0.00 -0.13 0.00 5 1 0.00 0.00 -0.02 0.16 -0.20 0.00 0.52 -0.38 0.00 6 6 0.00 0.00 -0.03 0.12 -0.01 0.00 -0.12 0.03 0.00 7 6 0.00 0.00 0.12 -0.10 0.07 0.00 0.02 0.06 0.00 8 1 0.00 0.00 -0.48 0.30 0.40 0.00 0.00 0.07 0.00 9 1 0.00 0.00 -0.02 0.16 -0.20 0.00 -0.26 0.59 0.00 10 1 0.00 0.00 -0.50 0.07 -0.39 0.00 -0.05 0.23 0.00 13 14 15 A' A' A' Frequencies -- 1289.3875 1357.4854 1401.7867 Red. masses -- 1.1413 1.4141 1.0915 Frc consts -- 1.1179 1.5353 1.2637 IR Inten -- 0.0489 0.0006 0.9371 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.00 -0.05 -0.05 0.00 -0.04 -0.01 0.00 2 1 0.21 -0.05 0.00 -0.39 0.16 0.00 0.41 -0.25 0.00 3 1 0.03 0.02 0.00 -0.12 -0.08 0.00 0.41 0.29 0.00 4 6 0.01 -0.04 0.00 0.00 0.12 0.00 -0.05 0.00 0.00 5 1 -0.61 0.28 0.00 0.51 -0.15 0.00 0.10 -0.08 0.00 6 6 0.04 -0.02 0.00 0.11 -0.03 0.00 0.01 0.05 0.00 7 6 -0.05 -0.04 0.00 -0.06 -0.03 0.00 0.01 0.04 0.00 8 1 -0.03 -0.02 0.00 -0.10 -0.10 0.00 -0.38 -0.33 0.00 9 1 -0.14 0.65 0.00 -0.03 0.53 0.00 0.05 -0.12 0.00 10 1 0.00 -0.21 0.00 0.06 -0.42 0.00 0.15 -0.45 0.00 16 17 18 A' A' A' Frequencies -- 1451.3100 1836.4289 1867.2018 Red. masses -- 1.3892 7.6713 9.5437 Frc consts -- 1.7240 15.2428 19.6042 IR Inten -- 4.1829 0.9007 0.4542 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.00 0.37 0.02 0.00 -0.36 0.00 0.00 2 1 -0.35 0.26 0.00 0.03 0.23 0.00 -0.03 -0.22 0.00 3 1 -0.41 -0.32 0.00 0.04 -0.22 0.00 -0.11 0.16 0.00 4 6 0.05 -0.09 0.00 -0.41 -0.01 0.00 0.48 -0.15 0.00 5 1 -0.13 0.01 0.00 0.14 -0.27 0.00 0.11 0.10 0.00 6 6 -0.07 0.07 0.00 0.10 0.39 0.00 -0.03 0.51 0.00 7 6 0.04 0.08 0.00 -0.10 -0.35 0.00 -0.09 -0.35 0.00 8 1 -0.41 -0.33 0.00 0.21 -0.09 0.00 0.13 -0.15 0.00 9 1 -0.02 -0.13 0.00 0.23 -0.20 0.00 0.12 0.09 0.00 10 1 0.17 -0.40 0.00 -0.23 0.02 0.00 -0.22 0.02 0.00 19 20 21 A' A' A' Frequencies -- 3141.3338 3149.4706 3178.4587 Red. masses -- 1.0754 1.0806 1.1034 Frc consts -- 6.2524 6.3151 6.5677 IR Inten -- 0.1984 15.6830 9.5996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 2 1 -0.10 -0.16 0.00 -0.12 -0.20 0.00 0.26 0.40 0.00 3 1 0.08 -0.11 0.00 0.12 -0.16 0.00 -0.30 0.39 0.00 4 6 -0.02 -0.05 0.00 -0.03 -0.04 0.00 -0.01 -0.02 0.00 5 1 0.31 0.61 0.00 0.28 0.55 0.00 0.11 0.21 0.00 6 6 0.05 0.01 0.00 -0.05 -0.02 0.00 0.02 0.00 0.00 7 6 -0.02 0.00 0.00 0.03 0.00 0.00 0.06 -0.02 0.00 8 1 0.08 -0.10 0.00 -0.13 0.16 0.00 -0.30 0.36 0.00 9 1 -0.63 -0.16 0.00 0.63 0.15 0.00 -0.21 -0.06 0.00 10 1 0.17 0.06 0.00 -0.23 -0.08 0.00 -0.43 -0.15 0.00 22 23 24 A' A' A' Frequencies -- 3180.3799 3214.4085 3215.9704 Red. masses -- 1.1040 1.0541 1.0532 Frc consts -- 6.5794 6.4170 6.4178 IR Inten -- 19.1477 41.1442 17.9926 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 2 1 -0.24 -0.37 0.00 0.24 0.43 0.00 -0.24 -0.42 0.00 3 1 0.26 -0.34 0.00 0.28 -0.42 0.00 -0.28 0.42 0.00 4 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.14 -0.27 0.00 0.02 0.03 0.00 -0.01 -0.02 0.00 6 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.06 -0.02 0.00 0.01 0.04 0.00 0.01 0.04 0.00 8 1 -0.29 0.35 0.00 0.34 -0.36 0.00 0.35 -0.37 0.00 9 1 -0.31 -0.08 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.00 10 1 -0.44 -0.16 0.00 -0.47 -0.14 0.00 -0.47 -0.13 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 86.81036 306.24119 393.05155 X -0.62140 0.78349 0.00000 Y 0.78349 0.62140 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99774 0.28283 0.22036 Rotational constants (GHZ): 20.78947 5.89320 4.59161 1 imaginary frequencies ignored. Zero-point vibrational energy 225148.3 (Joules/Mol) 53.81174 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 448.92 698.01 845.51 1000.52 1356.01 (Kelvin) 1379.45 1435.03 1512.23 1517.76 1561.95 1709.00 1855.14 1953.12 2016.86 2088.11 2642.21 2686.48 4519.67 4531.38 4573.09 4575.85 4624.81 4627.06 Zero-point correction= 0.085754 (Hartree/Particle) Thermal correction to Energy= 0.089776 Thermal correction to Enthalpy= 0.090720 Thermal correction to Gibbs Free Energy= 0.059719 Sum of electronic and zero-point Energies= 0.134552 Sum of electronic and thermal Energies= 0.138573 Sum of electronic and thermal Enthalpies= 0.139517 Sum of electronic and thermal Free Energies= 0.108516 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.335 13.704 65.247 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.862 Vibrational 54.558 7.742 3.502 Vibration 1 0.700 1.651 1.352 Vibration 2 0.841 1.283 0.696 Vibration 3 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.339932D-27 -27.468608 -63.248808 Total V=0 0.945414D+12 11.975622 27.574889 Vib (Bot) 0.594827D-39 -39.225609 -90.320303 Vib (Bot) 1 0.605324D+00 -0.218012 -0.501992 Vib (Bot) 2 0.343213D+00 -0.464436 -1.069403 Vib (Bot) 3 0.257309D+00 -0.589544 -1.357476 Vib (V=0) 0.165433D+01 0.218621 0.503395 Vib (V=0) 1 0.128512D+01 0.108944 0.250854 Vib (V=0) 2 0.110646D+01 0.043936 0.101167 Vib (V=0) 3 0.106232D+01 0.026257 0.060459 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.365922D+05 4.563389 10.507591 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026004 0.000041179 0.000000000 2 1 0.000026731 -0.000016184 0.000000000 3 1 -0.000001817 -0.000021128 0.000000000 4 6 -0.000082816 0.000013358 0.000000000 5 1 0.000013482 0.000003648 0.000000000 6 6 0.000037799 -0.000010723 0.000000000 7 6 -0.000021290 -0.000022834 0.000000000 8 1 0.000010916 -0.000015845 0.000000000 9 1 -0.000003600 0.000048964 0.000000000 10 1 -0.000005408 -0.000020435 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082816 RMS 0.000023647 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111615 RMS 0.000035003 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00020 0.01985 0.02156 0.02730 0.02790 Eigenvalues --- 0.04942 0.04975 0.09809 0.10007 0.11306 Eigenvalues --- 0.11711 0.12313 0.12547 0.15942 0.20701 Eigenvalues --- 0.35397 0.35416 0.35903 0.36023 0.37614 Eigenvalues --- 0.37629 0.52730 0.81883 0.84169 Eigenvectors required to have negative eigenvalues: D5 D7 D6 D8 D1 1 0.51753 0.49950 0.49949 0.48147 0.02198 D12 D3 D11 D9 D4 1 0.02196 0.01165 0.01164 -0.00727 -0.00724 Angle between quadratic step and forces= 22.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070732 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.25D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07413 0.00002 0.00000 0.00010 0.00010 2.07423 R2 2.07443 0.00000 0.00000 -0.00003 -0.00003 2.07440 R3 2.52294 -0.00003 0.00000 -0.00003 -0.00003 2.52292 R4 2.08871 0.00000 0.00000 -0.00007 -0.00007 2.08863 R5 2.73896 0.00002 0.00000 0.00018 0.00018 2.73914 R6 2.52288 0.00004 0.00000 0.00004 0.00004 2.52292 R7 2.08856 0.00004 0.00000 0.00007 0.00007 2.08863 R8 2.07438 0.00001 0.00000 0.00002 0.00002 2.07440 R9 2.07416 0.00002 0.00000 0.00006 0.00006 2.07423 A1 2.00632 0.00000 0.00000 -0.00008 -0.00008 2.00625 A2 2.14953 -0.00004 0.00000 -0.00029 -0.00029 2.14924 A3 2.12733 0.00004 0.00000 0.00037 0.00037 2.12770 A4 2.09090 0.00007 0.00000 0.00043 0.00043 2.09133 A5 2.19366 -0.00011 0.00000 -0.00054 -0.00054 2.19312 A6 1.99862 0.00004 0.00000 0.00012 0.00012 1.99874 A7 2.19345 -0.00008 0.00000 -0.00033 -0.00033 2.19312 A8 1.99878 0.00002 0.00000 -0.00004 -0.00004 1.99874 A9 2.09096 0.00007 0.00000 0.00038 0.00038 2.09133 A10 2.12754 0.00002 0.00000 0.00016 0.00016 2.12770 A11 2.14923 -0.00001 0.00000 0.00001 0.00001 2.14924 A12 2.00642 -0.00001 0.00000 -0.00017 -0.00017 2.00625 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002213 0.001800 NO RMS Displacement 0.000707 0.001200 YES Predicted change in Energy=-9.638867D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RAM1|ZDO|C4H6|JS4913|08-Feb-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-6.900167395,2.3935091784,-0.7280242|H,-6.516398 0986,1.3652084287,-0.7280242|H,-7.994541131,2.479407424,-0.7280242|C,- 6.1083718347,3.4684562956,-0.7280242|H,-6.5548503909,4.4795617085,-0.7 280242|C,-4.6590794337,3.4510655242,-0.7280242|C,-3.8935532343,2.35729 64307,-0.7280242|H,-2.797435345,2.4164507597,-0.7280242|H,-4.188344387 6,4.4510246713,-0.7280242|H,-4.3024142091,1.338689519,-0.7280242||Vers ion=EM64W-G09RevD.01|State=1-A'|HF=0.0487973|RMSD=3.554e-010|RMSF=2.36 5e-005|ZeroPoint=0.0857545|Thermal=0.0897756|Dipole=-0.000195,-0.01628 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BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 18:04:09 2016.